4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase ID: 578927
• Molecular Formular: C16H19F3N2O2
• Molecular Mass: 328.3294696
• Monoisotopic Mass: 328.13986252
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-8-20-10-11-21(9-7-14(20)22)15(23)12-3-5-13(6-4-12)16(17,18)19/h3-6H,2,7-11H2,1H3
• InChIKey: OQLDEQYVPBLNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• Synonyms: 4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2122974
• LogD (pH = 7.4): 2.2122977
• Log P: 2.2122977
• Molar Refractivity: 80.6067 cm^3
• Polarizability: 29.530205 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -2.72
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1